Structure of PDB 5w85 Chain A Binding Site BS01

Receptor Information
>5w85 Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGFGVVYKGYVNNTTVAVKK
LEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLD
RLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEA
FTAKISDFGLARASTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVL
LEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVE
AMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand ID9YS
InChIInChI=1S/C23H23N5O2S/c1-24-23(30)18-12-25-22(28-16-7-8-19-21(10-16)31-14-26-19)11-20(18)27-17(13-29)9-15-5-3-2-4-6-15/h2-8,10-12,14,17,29H,9,13H2,1H3,(H,24,30)(H2,25,27,28)/t17-/m0/s1
InChIKeyMPNICXIXNBEDOD-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc4ccccc4
ACDLabs 12.01C(Cc1ccccc1)(CO)Nc2c(cnc(c2)Nc3cc4scnc4cc3)C(=O)NC
CACTVS 3.385CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[CH](CO)Cc4ccccc4
OpenEye OEToolkits 2.0.6CNC(=O)c1cnc(cc1NC(Cc2ccccc2)CO)Nc3ccc4c(c3)scn4
OpenEye OEToolkits 2.0.6CNC(=O)c1cnc(cc1N[C@@H](Cc2ccccc2)CO)Nc3ccc4c(c3)scn4
FormulaC23 H23 N5 O2 S
Name6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide
ChEMBLCHEMBL4079743
DrugBank
ZINC
PDB chain5w85 Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5w85 Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G193 V200 A211 K213 V246 Y262 V263 Y264 M265 P266 G268 D272 L318
Binding residue
(residue number reindexed from 1)		G30 V36 A47 K49 V74 Y90 V91 Y92 M93 P94 G96 D100 L146
Annotation score1
Binding affinityMOAD: ic50=10nM
PDBbind-CN: -logKd/Ki=8.00,IC50=10nM
BindingDB: IC50=10.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D139 K141 A143 N144 D157 T174
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5w85, PDBe:5w85, PDBj:5w85
PDBsum5w85
PubMed28947151
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

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